Geometry & MOs

Info

ID:	161234
PubChem CID:	57391112
Reduced:	SO2N8C21H24 (1)
Stoich.:	AB2C8D21E24 (1)
Weight, g/mol:	418.066653
ΔH_f, kcal/mol:	72.54
Dipole, Da:	15.69
IP(EA), eV:	-8.13(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(E)-(4-chloro-3-fluorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

Drug info:

PubChemData

Smile

CN1C=C(N=C1)CN(CCCNCC2=CC3=C(C=C2)OCO3)C4=NC(=NS4)N5C=CN=C5

DOS

IR

Vibrations